Maximally valent orbitals in systems with non-ideal bond-angles: Atomic Wannier orbitals guided by Mayer bond order
Joydev De, Sujith N S, Manoar Hossain, and JB
Physical Chemistry Chemical Physics, 2023, 25, 1717-1727.

Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems.
Manoar Hossain, Joydev De, and JB.
J Phys. Chem. A 2021, 125, 31, 6805–6817

Transferability of self-energy correction in localized orbital basis constructed from first-principles
Manoar Hossain, JB
J Chem. Phys. 2020, 153, 144103

A Synergistic View of Magnetism, Chemical Activation, ORR and OER Catalysis of Carbon Doped Hexagonal Boron Nitride from First-Principles
Rita Maji, Joydeep Bhattacharjee
J Phys. Chem C, 2019, 123, 27, 16731-16740

Hybrid superlattices of graphene and hexagonal boron nitride: A ferromagnetic semiconductor at room temperature
Rita Maji, Joydeep Bhattacharjee
Phys. Rev. B 99, 125409, 2019

Bias induced ferromagnetism and half-metallicity in graphene nano-ribbons Rita Maji, Joydeep Bhattacharjee
Scientific Reports, 7, 17094 2017, doi:10.1038/s41598-017-17091-w

Activation of Graphenic Carbon Due to Substitutional Doping by Nitrogen: Mechanistic Understanding from First Principles
Joydeep Bhattacharjee
J. Phys. Chem. Lett., 2015, 6, pp 1653–1660 DOI: 10.1021/acs.jpclett.5b00304

Synthesis and Characterization of Robust Three-Dimensional Chiral Metal Sulfates.
Jogendra Nath Behera, Joydeep Bhattacharjee, Satoshi Horike, Subba Reddy Marri, Prem P. Dahiya
RSC Advances 2014; 46(8). DOI:10.1039/C4RA09471A

Half-metallicity in zigzag-edged graphene nanoribbons with topological defects at an edge ,
Joydeep Bhattacharjee,
J Chem. Phys. Volume 137, Issue 9 (2012).

Interfacing Carbon Nanotubes of Arbitrary Chiralities into Linear Heterojunctions,
Joydeep Bhattacharjee and Jeffrey B. Neaton,
Phys. Rev. B. 83, 165432 (2011).

Quantum dot from chiral metallic singlewalled nanotubes,
Riju Banerjea and Joydeep Bhattacharjee,
J. Comput. Theor. Nanosci. 8, 1544 (2011).
 
Molecular-Scale Quantum Dots from Carbon Nanotube Heterojunctions,
Bhupesh Chandra, Joydeep Bhattacharjee, Meninder Purewal, Yang Wu, Mingyuan Huang, Tony Heinz, Philip Kim, Jeff Neaton, James Hone,
Nano Letters 9 (4), 1544 (2009).
 
Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges,
Joydeep Bhattacharjee and Umesh V. Waghmare,
Phys. Chem. Chem. Phys., 12, 1564 (2010).

The Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures
Ramesh Jasti, Joydeep Bhattacharjee, J. B. Neaton, and Carolyn R. Bertozzi,
J. Am. Chem. Soc., 2008, 130 (52), 17646 (2008).
 
The Origin of Stability of Helical Structure of Tellurium
, Prasenjit Ghosh, J. Bhattacharjee and Umesh V Waghmare,
J. Phys. Chem., 112, 983 (2008).
 
Closed-Cage Clusters in the Gaseous and Condensed Phases Derived from Sonochemically Synthesized MoS2 Nanoflakes,
D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee and Umesh V. Waghmare,
J. Am. Soc. Mass Spectrum, 18, 2191 (2007).
 
Structure of incommensurate gold sulfide monolayer on Au(111),
Su Ying Quek, Monika M. Biener, Juergen Biener, Joydeep Bhattacharjee, Cynthia M. Friend, Umesh V. Waghmare and Efthimios Kaxiras,
J. Chem. Phys., 127, 104704 (2007).
 
Structural Studies of TcO$_2$ by Neutron Powder Diffraction and First-Principles Calculations,
Efrain E. Rodriguez, Frederic Poineau, Anna Llobet, Alfred P. Sattelberger, Joydeep Bhattacharjee, Umesh V. Waghmare, Thomas Hartmann, and Anthony K. Cheetham,
J. Am. Chem. Soc., 129, 10244 (2007).
 
InMnO$_3$: A biferroic,
C. Serrao, A. Kundu, J. Bhattacharjee, U. V. Waghmare, S. B. Krupanidhi and C. N. R. Rao,
J. Appl. Phys., 100, 076104 (2006).
 
Rich coordination chemistry of Au adatoms in gold sulphide monolayer on Au(111),
Su Ying Quek, Monica M. Biener, Juergen Beiner, Joydeep Bhattacharjee, Cynthia M. Friend, Umesh V. Waghmare and Efthimios Kaxiras,
J. Phys. Chem. B. (Letter), 110(32), 15663 (2006).
 
Novel MoS$_2$ clusters in the gas phase,
D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee and U. V. Waghmare,
J. Phys. Chem. A Lett. 109, 7339-7342 (2005).
 
Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: Density functional theory calculations,
J. Bhattacharjee and U. V. Waghmare,
Phys. Rev. B 73(R), 121102 (2006).
 
Geometric phases and Wannier functions of Bloch electrons in one dimension,
J. Bhattacharjee and U. V. Waghmare,
Phys. Rev. B 71, 045106 (2005)